We computed the inter-layer bonding properties of graphite using an ab-initio many body theory. We carried out variational and diffusion quantum Monte Carlo calculations and found an equilibrium inter-layer binding energy in good agreement with most recent experiments. We also analyzed the behavior of the total energy as a function of interlayer separation at large distances comparing the results with the predictions of the random phase approximation.
Nature and Strength of Interlayer Binding in Graphite / Spanu, S; Sorella, Sandro; Galli, G.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 103:19(2009), pp. 1-4. [10.1103/PhysRevLett.103.196401]
Nature and Strength of Interlayer Binding in Graphite
Sorella, Sandro;
2009-01-01
Abstract
We computed the inter-layer bonding properties of graphite using an ab-initio many body theory. We carried out variational and diffusion quantum Monte Carlo calculations and found an equilibrium inter-layer binding energy in good agreement with most recent experiments. We also analyzed the behavior of the total energy as a function of interlayer separation at large distances comparing the results with the predictions of the random phase approximation.| File | Dimensione | Formato | |
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